GENERAL INFO

Title: 000281799
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191710
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H17NO4
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -745.975849997 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6583 -2.4910 0.3096 3.6562

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8450 -97.2246 -84.2503 -16.6845 -2.0810 1.5336

JOB |

Energies

Energy Value Units
SCF Done: -745.975834277 Eh
Zero-point correction 0.264765 Eh
Thermal correction to Energy 0.280803 Eh
Thermal correction to Enthalpy 0.281747 Eh
Thermal correction to Gibbs Free Energy 0.219253 Eh
Sum of electronic and zero-point Energies -745.711070 Eh
Sum of electronic and thermal Energies -745.695032 Eh
Sum of electronic and thermal Enthalpies -745.694088 Eh
Sum of electronic and thermal Free Energies -745.756582 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6876 2.4505 0.3756 3.6564

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9164 -96.5890 -84.8249 15.7878 6.2881 -2.2105

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